2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C21H17ClN2O6 — CID 15949301

IUPAC2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccccc1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H17ClN2O6/c1-30-16-5-3-2-4-12(16)10-24-17(25)9-21(20(24)29)14-8-13(22)6-7-15(14)23(19(21)28)11-18(26)27/h2-8H,9-11H2,1H3,(H,26,27)
InChIKeyMGAOEUROKBHMFA-UHFFFAOYSA-N
MW428.83 g/mol
LogP1.98
Rot. Bonds5

About 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15949301) has the molecular formula C21H17ClN2O6 and a molecular weight of 428.83 g/mol. Its IUPAC name is 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15949301
Molecular FormulaC21H17ClN2O6
Molecular Weight428.83 g/mol
Exact Mass428.08
IUPAC Name2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccccc1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H17ClN2O6/c1-30-16-5-3-2-4-12(16)10-24-17(25)9-21(20(24)29)14-8-13(22)6-7-15(14)23(19(21)28)11-18(26)27/h2-8H,9-11H2,1H3,(H,26,27)
InChIKeyMGAOEUROKBHMFA-UHFFFAOYSA-N
XLogP1.98
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 58017100
2-[(3S)-5-chloro-1'-[(3-chlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949678
2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950188
2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950022
2-[5-chloro-1'-[(1-methylbenzotriazol-5-yl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949760
tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
CID 24828993
2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 143335585
1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 123842942
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875833
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2243141

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15949301) is 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is COc1ccccc1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is MGAOEUROKBHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6/c1-30-16-5-3-2-4-12(16)10-24-17(25)9-21(20(24)29)14-8-13(22)6-7-15(14)23(19(21)28)11-18(26)27/h2-8H,9-11H2,1H3,(H,26,27).
What are the key properties of 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 428.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15949301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).